4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine

C11H10FN3O2 — CID 117341693

IUPAC4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cc2c(cc1F)OCCO2
InChIInChI=1S/C11H10FN3O2/c12-8-4-10-9(16-1-2-17-10)3-6(8)7-5-14-15-11(7)13/h3-5H,1-2H2,(H3,13,14,15)
InChIKeyMDDKCRQODQRWDY-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.57
Rot. Bonds1

About 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine

4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine (PubChem CID 117341693) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
PubChem CID117341693
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine
SMILESNc1[nH]ncc1-c1cc2c(cc1F)OCCO2
InChIInChI=1S/C11H10FN3O2/c12-8-4-10-9(16-1-2-17-10)3-6(8)7-5-14-15-11(7)13/h3-5H,1-2H2,(H3,13,14,15)
InChIKeyMDDKCRQODQRWDY-UHFFFAOYSA-N
XLogP1.57
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine?
The IUPAC name of 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine (CID 117341693) is 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine.
What is the SMILES notation for 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine?
The canonical SMILES for 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine is Nc1[nH]ncc1-c1cc2c(cc1F)OCCO2.
What is the InChIKey of 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine?
The InChIKey is MDDKCRQODQRWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c12-8-4-10-9(16-1-2-17-10)3-6(8)7-5-14-15-11(7)13/h3-5H,1-2H2,(H3,13,14,15).
What are the key properties of 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine?
4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine has a molecular weight of 235.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine is sourced from PubChem (CID 117341693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).